USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 532 GLN : amide:sc= -0.0844 X(o=-0.084,f=-0.12) USER MOD Single : A 533 THR OG1 : rot 180:sc= 0 USER MOD Single : A 538 THR OG1 : rot 93:sc= 1.27 USER MOD Single : A 540 GLN : amide:sc= -0.111 K(o=-0.11,f=-0.8) USER MOD Single : A 541 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.126 -2.290 -0.172 1.00 0.23 N ATOM 345 CA GLN A 532 -3.146 -2.252 -1.246 1.00 0.32 C ATOM 346 C GLN A 532 -2.100 -1.177 -0.979 1.00 0.33 C ATOM 347 O GLN A 532 -0.930 -1.342 -1.313 1.00 0.41 O ATOM 348 CB GLN A 532 -3.822 -2.011 -2.599 1.00 0.40 C ATOM 349 CG GLN A 532 -4.861 -3.064 -2.963 1.00 0.97 C ATOM 350 CD GLN A 532 -4.303 -4.476 -2.976 1.00 1.51 C ATOM 351 OE1 GLN A 532 -4.305 -5.170 -1.958 1.00 2.20 O ATOM 352 NE2 GLN A 532 -3.846 -4.921 -4.133 1.00 2.06 N ATOM 0 HA GLN A 532 -2.649 -3.222 -1.281 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.300 -1.031 -2.587 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -3.058 -1.983 -3.376 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -5.685 -3.013 -2.252 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -5.273 -2.834 -3.946 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -3.861 -4.316 -4.954 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -3.478 -5.870 -4.205 1.00 2.06 H new ATOM 361 N THR A 533 -2.517 -0.085 -0.354 1.00 0.29 N ATOM 362 CA THR A 533 -1.602 1.003 -0.054 1.00 0.36 C ATOM 363 C THR A 533 -0.686 0.657 1.118 1.00 0.35 C ATOM 364 O THR A 533 0.522 0.873 1.034 1.00 0.41 O ATOM 365 CB THR A 533 -2.346 2.316 0.245 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.244 2.619 -0.832 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.356 3.460 0.426 1.00 0.53 C ATOM 0 H THR A 533 -3.477 0.069 -0.047 1.00 0.29 H new ATOM 0 HA THR A 533 -0.994 1.147 -0.947 1.00 0.36 H new ATOM 0 HB THR A 533 -2.913 2.195 1.168 1.00 0.41 H new ATOM 0 HG1 THR A 533 -3.718 3.455 -0.638 1.00 0.45 H new ATOM 0 HG21 THR A 533 -1.899 4.381 0.637 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.688 3.235 1.257 1.00 0.53 H new ATOM 0 HG23 THR A 533 -0.772 3.584 -0.486 1.00 0.53 H new ATOM 375 N VAL A 534 -1.240 0.101 2.202 1.00 0.29 N ATOM 376 CA VAL A 534 -0.438 -0.181 3.394 1.00 0.32 C ATOM 377 C VAL A 534 0.697 -1.156 3.082 1.00 0.32 C ATOM 378 O VAL A 534 1.817 -0.978 3.563 1.00 0.35 O ATOM 379 CB VAL A 534 -1.274 -0.712 4.587 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.264 0.339 5.059 1.00 0.36 C ATOM 381 CG2 VAL A 534 -1.995 -2.001 4.233 1.00 0.28 C ATOM 0 H VAL A 534 -2.224 -0.158 2.277 1.00 0.29 H new ATOM 0 HA VAL A 534 -0.019 0.778 3.697 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.583 -0.930 5.401 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.840 -0.054 5.897 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.724 1.231 5.377 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -2.939 0.596 4.243 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.571 -2.344 5.093 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.667 -1.823 3.394 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.265 -2.762 3.958 1.00 0.28 H new ATOM 391 N GLU A 535 0.423 -2.169 2.268 1.00 0.29 N ATOM 392 CA GLU A 535 1.466 -3.098 1.870 1.00 0.32 C ATOM 393 C GLU A 535 2.416 -2.446 0.869 1.00 0.36 C ATOM 394 O GLU A 535 3.621 -2.685 0.910 1.00 0.39 O ATOM 395 CB GLU A 535 0.873 -4.380 1.293 1.00 0.34 C ATOM 396 CG GLU A 535 -0.038 -4.158 0.105 1.00 0.36 C ATOM 397 CD GLU A 535 -0.381 -5.447 -0.600 1.00 0.54 C ATOM 398 OE1 GLU A 535 -0.939 -6.357 0.049 1.00 0.81 O ATOM 399 OE2 GLU A 535 -0.068 -5.570 -1.801 1.00 0.69 O ATOM 0 H GLU A 535 -0.499 -2.364 1.877 1.00 0.29 H new ATOM 0 HA GLU A 535 2.034 -3.364 2.761 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.686 -5.042 0.995 1.00 0.34 H new ATOM 0 HB3 GLU A 535 0.314 -4.893 2.075 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -0.956 -3.673 0.439 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.444 -3.479 -0.598 1.00 0.36 H new ATOM 406 N ARG A 536 1.872 -1.612 -0.015 1.00 0.38 N ATOM 407 CA ARG A 536 2.676 -0.941 -1.031 1.00 0.44 C ATOM 408 C ARG A 536 3.662 0.044 -0.401 1.00 0.46 C ATOM 409 O ARG A 536 4.834 0.071 -0.767 1.00 0.49 O ATOM 410 CB ARG A 536 1.765 -0.238 -2.039 1.00 0.49 C ATOM 411 CG ARG A 536 2.508 0.485 -3.149 1.00 0.59 C ATOM 412 CD ARG A 536 2.488 1.987 -2.933 1.00 0.65 C ATOM 413 NE ARG A 536 1.170 2.566 -3.198 1.00 0.70 N ATOM 414 CZ ARG A 536 0.919 3.878 -3.189 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.886 4.733 -2.887 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.302 4.327 -3.463 1.00 0.94 N ATOM 0 H ARG A 536 0.878 -1.386 -0.047 1.00 0.38 H new ATOM 0 HA ARG A 536 3.263 -1.694 -1.557 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.097 -0.975 -2.484 1.00 0.49 H new ATOM 0 HB3 ARG A 536 1.139 0.480 -1.508 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.539 0.134 -3.189 1.00 0.59 H new ATOM 0 HG3 ARG A 536 2.053 0.247 -4.110 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.781 2.209 -1.907 1.00 0.65 H new ATOM 0 HD3 ARG A 536 3.226 2.456 -3.583 1.00 0.65 H new ATOM 0 HE ARG A 536 0.398 1.931 -3.401 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.819 4.389 -2.662 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.697 5.735 -2.880 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -1.050 3.669 -3.681 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -0.490 5.329 -3.455 1.00 0.94 H new ATOM 430 N VAL A 537 3.190 0.842 0.551 1.00 0.45 N ATOM 431 CA VAL A 537 4.058 1.791 1.245 1.00 0.49 C ATOM 432 C VAL A 537 5.117 1.044 2.048 1.00 0.45 C ATOM 433 O VAL A 537 6.272 1.460 2.111 1.00 0.48 O ATOM 434 CB VAL A 537 3.274 2.751 2.172 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.248 3.529 1.372 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.599 2.002 3.307 1.00 0.47 C ATOM 0 H VAL A 537 2.218 0.852 0.859 1.00 0.45 H new ATOM 0 HA VAL A 537 4.536 2.402 0.479 1.00 0.49 H new ATOM 0 HB VAL A 537 3.988 3.448 2.612 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.703 4.201 2.035 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.753 4.111 0.601 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.549 2.835 0.904 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.058 2.708 3.938 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.901 1.272 2.897 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.353 1.487 3.903 1.00 0.47 H new ATOM 446 N THR A 538 4.709 -0.058 2.661 1.00 0.40 N ATOM 447 CA THR A 538 5.625 -0.923 3.386 1.00 0.38 C ATOM 448 C THR A 538 6.660 -1.537 2.435 1.00 0.36 C ATOM 449 O THR A 538 7.839 -1.650 2.769 1.00 0.34 O ATOM 450 CB THR A 538 4.845 -2.029 4.118 1.00 0.35 C ATOM 451 OG1 THR A 538 3.983 -1.443 5.103 1.00 0.36 O ATOM 452 CG2 THR A 538 5.779 -3.024 4.777 1.00 0.36 C ATOM 0 H THR A 538 3.740 -0.375 2.669 1.00 0.40 H new ATOM 0 HA THR A 538 6.156 -0.322 4.124 1.00 0.38 H new ATOM 0 HB THR A 538 4.249 -2.567 3.381 1.00 0.35 H new ATOM 0 HG1 THR A 538 3.095 -1.296 4.715 1.00 0.36 H new ATOM 0 HG21 THR A 538 5.194 -3.791 5.285 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.408 -3.490 4.019 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.408 -2.508 5.502 1.00 0.36 H new ATOM 460 N LEU A 539 6.215 -1.900 1.238 1.00 0.37 N ATOM 461 CA LEU A 539 7.089 -2.440 0.214 1.00 0.37 C ATOM 462 C LEU A 539 8.087 -1.369 -0.229 1.00 0.38 C ATOM 463 O LEU A 539 9.271 -1.644 -0.395 1.00 0.35 O ATOM 464 CB LEU A 539 6.218 -2.952 -0.950 1.00 0.42 C ATOM 465 CG LEU A 539 6.929 -3.423 -2.227 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.326 -2.232 -3.079 1.00 0.52 C ATOM 467 CD2 LEU A 539 8.142 -4.287 -1.897 1.00 0.44 C ATOM 0 H LEU A 539 5.238 -1.827 0.954 1.00 0.37 H new ATOM 0 HA LEU A 539 7.672 -3.278 0.597 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.616 -3.781 -0.578 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.527 -2.155 -1.226 1.00 0.42 H new ATOM 0 HG LEU A 539 6.233 -4.039 -2.797 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.829 -2.581 -3.981 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.434 -1.669 -3.356 1.00 0.52 H new ATOM 0 HD13 LEU A 539 8.000 -1.589 -2.514 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.624 -4.605 -2.821 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.848 -3.710 -1.299 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.822 -5.164 -1.334 1.00 0.44 H new ATOM 479 N GLN A 540 7.599 -0.148 -0.411 1.00 0.43 N ATOM 480 CA GLN A 540 8.465 0.980 -0.743 1.00 0.45 C ATOM 481 C GLN A 540 9.407 1.295 0.411 1.00 0.35 C ATOM 482 O GLN A 540 10.526 1.747 0.204 1.00 0.30 O ATOM 483 CB GLN A 540 7.634 2.207 -1.100 1.00 0.58 C ATOM 484 CG GLN A 540 6.818 2.015 -2.360 1.00 0.69 C ATOM 485 CD GLN A 540 7.684 1.814 -3.589 1.00 0.73 C ATOM 486 OE1 GLN A 540 8.801 2.327 -3.669 1.00 1.05 O ATOM 487 NE2 GLN A 540 7.182 1.063 -4.556 1.00 1.55 N ATOM 0 H GLN A 540 6.610 0.088 -0.335 1.00 0.43 H new ATOM 0 HA GLN A 540 9.065 0.704 -1.610 1.00 0.45 H new ATOM 0 HB2 GLN A 540 6.965 2.441 -0.272 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.296 3.064 -1.228 1.00 0.58 H new ATOM 0 HG2 GLN A 540 6.163 1.153 -2.237 1.00 0.69 H new ATOM 0 HG3 GLN A 540 6.177 2.884 -2.510 1.00 0.69 H new ATOM 0 HE21 GLN A 540 6.253 0.655 -4.454 1.00 1.55 H new ATOM 0 HE22 GLN A 540 7.724 0.893 -5.403 1.00 1.55 H new ATOM 496 N ASN A 541 8.939 1.053 1.625 1.00 0.37 N ATOM 497 CA ASN A 541 9.779 1.178 2.814 1.00 0.34 C ATOM 498 C ASN A 541 10.915 0.163 2.753 1.00 0.25 C ATOM 499 O ASN A 541 12.067 0.475 3.067 1.00 0.25 O ATOM 500 CB ASN A 541 8.943 0.958 4.080 1.00 0.42 C ATOM 501 CG ASN A 541 9.742 1.128 5.361 1.00 0.49 C ATOM 502 OD1 ASN A 541 10.693 1.908 5.428 1.00 1.08 O ATOM 503 ND2 ASN A 541 9.346 0.406 6.397 1.00 1.21 N ATOM 0 H ASN A 541 7.979 0.768 1.817 1.00 0.37 H new ATOM 0 HA ASN A 541 10.200 2.183 2.845 1.00 0.34 H new ATOM 0 HB2 ASN A 541 8.109 1.660 4.084 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.516 -0.045 4.056 1.00 0.42 H new ATOM 0 HD21 ASN A 541 9.833 0.485 7.290 1.00 1.21 H new ATOM 0 HD22 ASN A 541 8.554 -0.229 6.303 1.00 1.21 H new